Table 8.

Properties of H-bond interaction between top 3 docking poses of DKC derivative and exemestane, anastrazole, and letrozole with PDB ID: 3S79

Molecule ID	Interacting amino acid	Interacting protein atom	Interaction energy (Kcal/mol Å)	Interaction distance in Å	Interacting ligand atom	H-bond donor
DKC-1	Arg 403	NH2	−2.11469	2.81011	O(15)	Arg 403
		NH2	−0.680609	3.20804	O(13)	Arg 403
	Tyr 366	O	−2.5	2.60305	O(15)	Ligand
	Gln 367	NE2	−2.5	2.77063	O(13)	Gln367
	Met 68	O	−1.95123	2.53415	O(24)	Ligand
	Ser 72	OG	−0.709929	3.45801	O(24)	Ligand
	His 475	N	−2.5	3.0684	O(22)	His 475
DKC-10	Arg 79	NH1	−1.50535	3.29893	O(12)	Arg 79
	Arg 400	NH1	−1.98122	3.20376	O(12)	Arg 400
	Ser 72	O	−2.5	3.05591	O(51)	Ser 72
	Lys 473	O	−0.866787	3.32424	N(48)	Ligand
		N	−2.5	2.82116	O(20)	Lys 473
	Trp 67	NE1	−0.515552	2.60534	O(62)	Tyr 67
DKC-20	Lys 243	N	−1.0294	3.39412	O(24)	Target Lys 243
	Tyr 244	OH	−2.5	2.98727	O(24)	Both
		OH	−2.5	2.69089	O(25)	Both
	Pro 481	O	−0.416259	2.34995	O(42)	Ligand
	His 480	NE2	−2.5	2.70549	O(42)	Ligand
	Arg 192	NH2	−0.734587	3.33627	O(43)	Target Arg 192
	Glu 483	OE1	−2.5	2.92788	O(43)	Ligand
DKC-21	Arg 192	NH2	−0.189517	3.35792	O(22)	Target Arg 192
	Gln 218	NE2	−1.78868	3.24226	O(22)	Target Gln 218
		NE2	−2.19014	3.16197	O(17)	Target Gln 218
	Glu 483	OE1	−1.49575	3.30085	O(22)	Ligand
	Tyr 244	OH	−2.5	3.09962	O(33)	Target Tyr 244
	Lys 230	N	−1.69385	3.26123	O(33)	Lys 230
	Try 67	O	−1.31209	3.33785	O(38)	Ligand
	Leu 66	O	−1.7352	3.25396	O(38)	Ligand
Anastrozole	Gln 428	NE2	−2.5	3.0995	N(8)	Gln 428
	Tyr 424	N	−1.22505	2.83501	N(21)	Tyr 424
Exemestane	Arg 403	NE	−0.687485	2.83446	O(18)	Arg 403
		NH2	−0.322524	3.32084	O(18)	Arg 403
	Lys 473	N	−1.84649	3.19827	O(20)	Lys 473
Letrozole	Val 422	N	−2.5	3.09893	N(6)	Val 422
	Lys 440	N	−2.5	3.09986	N(2)	Lys 440
	Gln 428	NE2	−2.49168	3.10166	N(2)	Gln 428